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Showing structure for CHEM008267: Dimoxystrobin
9797414 -OEChem-10091916393D 46 47 0 0 0 0 0 0 0999 V2000 0.9422 -1.6562 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 2.3203 -1.4489 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 1.8905 1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 0.9909 -1.4303 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 2.5126 0.4755 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 -1.5956 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -1.3318 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1204 -0.6332 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1262 -0.9659 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 -0.7223 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 -0.5133 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 -2.8581 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 0.1908 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3976 -0.8768 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 -0.0184 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 0.7218 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5271 0.4382 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 -3.1301 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9564 -2.1394 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 -1.2046 -2.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3901 0.6795 2.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7644 1.7856 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 3.5865 1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 2.5287 -2.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0894 -0.2964 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 -1.9651 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 -0.7185 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 -3.6410 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9717 -0.1115 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5608 0.1815 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4670 0.9837 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 -4.1134 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9599 -2.3513 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 -0.8612 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 -2.2987 -2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8591 -0.8307 -3.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9380 -0.1241 3.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0712 1.5245 2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5876 1.0267 3.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 2.2971 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3356 3.3480 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 4.5045 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 3.7173 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 2.3393 -3.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 3.5701 -2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 1.8799 -2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 24 1 0 0 0 0 3 22 2 0 0 0 0 4 16 2 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 22 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9797414 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 377 242 298 294 81 287 332 54 194 199 350 361 369 386 277 196 179 272 292 241 358 103 228 372 78 219 388 319 132 385 229 181 327 373 240 108 205 145 214 120 380 365 208 352 258 366 249 296 168 381 251 142 224 359 140 231 213 393 170 273 125 86 151 221 270 331 155 59 354 83 309 267 374 379 321 233 268 230 306 237 96 127 346 126 360 256 311 257 302 355 73 345 111 276 343 13 79 370 304 264 149 248 159 182 375 367 303 279 197 27 254 282 246 163 291 255 128 234 98 156 198 203 356 238 288 74 363 166 322 347 260 310 225 314 368 32 15 133 281 344 80 220 244 308 328 192 265 336 153 150 297 269 88 191 305 184 39 210 43 378 391 65 274 141 185 325 177 92 183 94 95 57 290 189 329 330 110 116 286 324 46 106 77 261 247 60 165 283 317 383 84 137 275 69 293 312 37 143 89 232 226 307 223 193 134 139 16 104 384 186 209 339 20 280 243 124 115 301 259 5 34 389 278 340 117 62 112 190 36 136 202 217 51 204 148 313 284 23 169 40 362 207 90 164 195 138 357 172 66 171 299 61 38 175 316 387 31 17 25 135 7 87 2 130 75 320 118 180 376 334 252 154 206 26 371 348 63 76 50 353 338 176 58 349 24 19 56 235 187 335 129 29 227 382 114 323 300 109 10 285 82 55 131 70 152 41 212 262 162 47 6 53 67 188 64 157 11 102 211 364 147 342 236 215 341 35 45 295 28 105 121 266 263 201 222 8 49 167 174 4 113 333 351 239 14 93 68 158 123 200 18 216 390 245 97 107 289 318 392 48 161 250 146 160 326 30 33 72 12 71 178 91 85 21 22 100 337 271 9 3 52 218 253 101 173 122 119 44 99 315 42 144 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.36 10 -0.14 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.36 17 -0.15 18 -0.15 19 -0.15 2 -0.22 20 0.14 21 0.14 22 0.63 23 0.3 24 0.28 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.51 40 0.37 5 -0.73 6 -0.14 7 0.42 8 0.09 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 6 6 8 12 14 18 19 rings 6 9 10 11 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00957F2600000001 > <PUBCHEM_MMFF94_ENERGY> 71.0766 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17834417634655817004 11115154 58 18058147588859932695 11578080 2 15911396129055572089 11759241 127 17916291913419774790 12166972 35 16878498059402177446 12173636 292 18197494026594887897 12633257 1 18262227825447050656 12788726 201 18265915707520494529 13140716 1 18119538884156274787 133893 2 17243038983174836788 13583140 156 17979032169147242154 13965767 371 17900255295604921056 14081887 123 18412820313182453034 14142880 1 18334854979118281001 14178342 30 18409727322786074666 14468879 13 17417236646172312505 17349148 13 17240474823696666498 17357779 13 18270953665235172975 192875 21 16878209935879064498 20600515 1 18046331191954249771 20715895 44 16881005873742104759 20905425 154 17181672086865041814 23402539 116 18263349434233262558 23419403 2 17832952273318690725 23557571 272 18340493351891774262 23559900 14 18411420592511155862 238 59 16557898992883344052 3729539 64 11172118326806363752 469060 322 18041289828578276515 57527585 21 17845069913691225108 621550 34 17775004652018390162 633830 44 17341528540908941289 6913067 236 17559940186162689026 7399639 24 17774432906029826162 7808743 9 18337966592951940072 81228 2 18334304153720704755 > <PUBCHEM_SHAPE_MULTIPOLES> 466.34 8.01 3.62 2.16 5.15 1.91 -0.68 -1.09 2.11 -5.57 0.39 2.14 1.13 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 981.748 > <PUBCHEM_SHAPE_VOLUME> 264.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008267: Dimoxystrobin
